CID 73386895

(1r,3s,7r,8e,11s,12r)-12-[(z,2s)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

Structural Information

Molecular Formula
C26H38O4
SMILES
CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C\C(C(C)(C)O)OC)C
InChI
InChI=1S/C26H38O4/c1-16(7-10-23(30-6)25(3,4)29)19-11-12-26(5)14-20-17(2)13-22(28)24(20)18(15-27)8-9-21(19)26/h7-8,10,13,15-16,19-21,23-24,29H,9,11-12,14H2,1-6H3/b10-7-,18-8-/t16-,19+,20+,21-,23?,24-,26+/m0/s1
InChIKey
VDDDNUHBNZDCIZ-KKWBKKBKSA-N
Compound name
(1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.277 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28428 205.7
[M+Na]+ 437.26622 209.2
[M-H]- 413.26972 207.0
[M+NH4]+ 432.31082 213.4
[M+K]+ 453.24016 207.6
[M+H-H2O]+ 397.27426 202.4
[M+HCOO]- 459.27520 209.7
[M+CH3COO]- 473.29085 241.5
[M+Na-2H]- 435.25167 198.5
[M]+ 414.27645 205.5
[M]- 414.27755 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.